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Characterization of low-frequency modes in aqueous peptides using far-infrared spectroscopy and molecular dynamics simulation

Ding, Tao; Middelberg, Anton PJ; Falconer, Robert J; Huber, Thomas


Far-infrared spectroscopy was used to study the dynamics of three aqueous peptides having varied helicity. Experimental data were compared to the molecular dynamics simulated far-infrared absorbance spectrum derived from the dipole time correlation function. Vibrational density of state (VDOS) simulation was then used to analyze the contribution of different structural elements to the bands. Frozen aqueous peptide samples were studied in the frequency range between 325 and 540 cm-1 where the...[Show more]

CollectionsANU Research Publications
Date published: 2011
Type: Journal article
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp200553d


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